CID 43237657

|a-cyano-2,3,4,5,6-pentafluorocinnamic acid

Structural Information

Molecular Formula
C10H2F5NO2
SMILES
C(=C(\C#N)/C(=O)O)\C1=C(C(=C(C(=C1F)F)F)F)F
InChI
InChI=1S/C10H2F5NO2/c11-5-4(1-3(2-16)10(17)18)6(12)8(14)9(15)7(5)13/h1H,(H,17,18)/b3-1+
InChIKey
LYNQRDIQUFMLTI-HNQUOIGGSA-N
Compound name
(E)-2-cyano-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

263.00058 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.00786 141.3
[M+Na]+ 285.98980 153.6
[M-H]- 261.99330 138.3
[M+NH4]+ 281.03440 156.0
[M+K]+ 301.96374 149.5
[M+H-H2O]+ 245.99784 126.1
[M+HCOO]- 307.99878 154.8
[M+CH3COO]- 322.01443 206.9
[M+Na-2H]- 283.97525 140.3
[M]+ 263.00003 131.0
[M]- 263.00113 131.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe